General Information of the Compound
| Compound ID |
CP0483951
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| Compound Name |
US10011588, Example 50
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| Structure |
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| Formula |
C21H21F3N6O2
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| Molecular Weight |
446.433
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| Canonical SMILES |
COc1cccc(c1C(=O)N[C@H]1CCC[C@@H]1Nc1cnc(cn1)C(F)(F)F)-n1cccn1
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| InChI |
InChI=1S/C21H21F3N6O2/c1-32-16-8-3-7-15(30-10-4-9-27-30)19(16)20(31)29-14-6-2-5-13(14)28-18-12-25-17(11-26-18)21(22,23)24/h3-4,7-14H,2,5-6H2,1H3,(H,26,28)(H,29,31)/t13-,14-/m0/s1
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| InChIKey |
BFGSQTIQMVPAIG-KBPBESRZSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01132, Orexin receptor type 2
Protein ID: PT02001, Orexin/Hypocretin receptor type 1